
 CHEMBL231866

 63 66  0  0  0  0  0  0  0  0999 V2000
    7.8597    5.9740    3.3700 C   0  0  0  0  0
    7.8310    5.2073    2.1513 N   0  0  0  0  0
    8.3924    5.7046    1.0118 C   0  0  0  0  0
    8.8251    6.8437    0.9028 O   0  0  0  0  0
    8.4742    4.8410   -0.0317 N   0  0  0  0  0
    7.8372    3.5413   -0.1821 C   0  0  0  0  0
    8.5704    2.3671    0.4529 C   0  0  0  0  0
    9.7878    2.5992    1.1376 C   0  0  0  0  0
   10.4938    1.5749    1.7653 C   0  0  0  0  0
   10.0235    0.2774    1.6900 C   0  0  0  0  0
    8.8427    0.0117    0.9980 C   0  0  0  0  0
    8.0712    1.0351    0.3858 C   0  0  0  0  0
    6.7525    0.6004   -0.3017 C   0  0  0  0  0
    7.0274   -0.3070   -1.5248 C   0  0  0  0  0
    6.4809   -1.7231   -1.3429 C   0  0  0  0  0
    5.0648   -1.7195   -0.9839 N   0  0  0  0  0
    4.6475   -0.7857    0.0515 C   0  0  0  0  0
    5.8202   -0.0781    0.7282 C   0  0  0  0  0
    4.4189   -3.0567   -1.0288 C   0  0  0  0  0
    5.1024   -4.0993   -0.1183 C   0  0  0  0  0
    5.2537   -3.8642    1.2671 C   0  0  0  0  0
    5.8827   -4.7853    2.1088 C   0  0  0  0  0
    6.3878   -5.9676    1.5872 C   0  0  0  0  0
    6.2535   -6.2308    0.2267 C   0  0  0  0  0
    5.6138   -5.3137   -0.6200 C   0  0  0  0  0
    5.5055   -5.7649   -2.2869 Cl  0  0  0  0  0
    2.8792   -3.0003   -0.9619 C   0  0  0  0  0
    2.1557   -3.6050    0.0882 C   0  0  0  0  0
    0.7594   -3.5447    0.1505 C   0  0  0  0  0
    0.0438   -2.8812   -0.8369 C   0  0  0  0  0
    0.7259   -2.2864   -1.8933 C   0  0  0  0  0
    2.1254   -2.3474   -1.9631 C   0  0  0  0  0
    2.8542   -1.5982   -3.3449 Cl  0  0  0  0  0
    6.0318    1.7393   -0.7912 O   0  0  0  0  0
    7.4820    6.9832    3.1874 H   0  0  0  0  0
    8.8918    6.0299    3.7263 H   0  0  0  0  0
    7.2387    5.4676    4.1124 H   0  0  0  0  0
    7.8383    4.2042    2.2451 H   0  0  0  0  0
    8.8693    5.2628   -0.8625 H   0  0  0  0  0
    7.7697    3.3749   -1.2629 H   0  0  0  0  0
    6.8384    3.6362    0.2543 H   0  0  0  0  0
   10.2100    3.6006    1.1999 H   0  0  0  0  0
   11.4126    1.7978    2.3014 H   0  0  0  0  0
   10.5736   -0.5310    2.1645 H   0  0  0  0  0
    8.5221   -1.0270    0.9472 H   0  0  0  0  0
    8.1011   -0.3745   -1.7425 H   0  0  0  0  0
    6.5790    0.1221   -2.4316 H   0  0  0  0  0
    6.6207   -2.2561   -2.2917 H   0  0  0  0  0
    7.0807   -2.2491   -0.5921 H   0  0  0  0  0
    3.9925   -0.0377   -0.4107 H   0  0  0  0  0
    4.0347   -1.2530    0.8277 H   0  0  0  0  0
    5.4263    0.6711    1.4271 H   0  0  0  0  0
    6.3506   -0.8186    1.3383 H   0  0  0  0  0
    4.5970   -3.3943   -2.0547 H   0  0  0  0  0
    4.8654   -2.9591    1.7229 H   0  0  0  0  0
    5.9737   -4.5751    3.1720 H   0  0  0  0  0
    6.8818   -6.6859    2.2369 H   0  0  0  0  0
    6.6523   -7.1600   -0.1745 H   0  0  0  0  0
    2.6581   -4.1493    0.8826 H   0  0  0  0  0
    0.2332   -4.0241    0.9734 H   0  0  0  0  0
   -1.0408   -2.8342   -0.7906 H   0  0  0  0  0
    0.1605   -1.7765   -2.6705 H   0  0  0  0  0
    5.2995    1.4155   -1.3453 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL231866

>  <PubChem CID>
44430079

>  <Formula>
C27H29Cl2N3O2

>  <Molecular Weight>
498.448000

>  <IUPAC Name>
1-[[2-[1-[bis(2-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]phenyl]methyl]-3-methylurea

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CNC(=O)NCC1=CC=CC=C1C2(CCN(CC2)C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)O

>  <Isomeric SMILES>
CNC(=O)NCC1=CC=CC=C1C2(CCN(CC2)C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)O

>  <InChI Std. ID>
InChI=1S/C27H29Cl2N3O2/c1-30-26(33)31-18-19-8-2-5-11-22(19)27(34)14-16-32(17-15-27)25(20-9-3-6-12-23(20)28)21-10-4-7-13-24(21)29/h2-13,25,34H,14-18H2,1H3,(H2,30,31,33)

>  <InChI Key>
BIEVVYOAIBNIOD-UHFFFAOYSA-N

